C180H235F15N28O16 — CID 158231829
N-[1-[2-[[2-[3-[[4,4-difluoro-1-[5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[2-[[2-[3-[[1-[2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[2-[[2-[3-[[1-[2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[4-fluoro-1-[5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 158231829) has the molecular formula C180H235F15N28O16 and a molecular weight of 3332.01 g/mol. Its IUPAC name is N-[1-[2-[[2-[3-[[4,4-difluoro-1-[5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[2-[[2-[3-[[1-[2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[2-[[2-[3-[[1-[2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[4-fluoro-1-[5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide.
| Compound Name | N-[1-[2-[[2-[3-[[4,4-difluoro-1-[5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[2-[[2-[3-[[1-[2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[2-[[2-[3-[[1-[2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[4-fluoro-1-[5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide |
|---|---|
| PubChem CID | 158231829 |
| Molecular Formula | C180H235F15N28O16 |
| Molecular Weight | 3332.01 g/mol |
| Exact Mass | 3329.82 |
| IUPAC Name | N-[1-[2-[[2-[3-[[4,4-difluoro-1-[5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[2-[[2-[3-[[1-[2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[2-[[2-[3-[[1-[2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[4-fluoro-1-[5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide |
| SMILES | CCC(C)C(=O)NC(C(=O)N1CC(F)(F)CC1Cn1c(-c2[nH]c3cc(F)ccc3c2CC2CC(F)(F)CN2C(=O)C(CC(=O)C(C)NC)C(C)C)nc2cc(F)ccc21)C(C)C.CCC(C)C(=O)NC(C(=O)N1CC(F)CC1Cn1c(-c2[nH]c3cc(F)ccc3c2CC2CCCN2C(=O)C(CC)CC(=O)C(C)NC)nc2cc(F)ccc21)C(C)(C)C.CCC(C)C(=O)NC(C(=O)N1CC(F)CC1Cn1c(-c2[nH]c3cc(F)ccc3c2CC2CCCN2C(=O)C(CC)CC(=O)C(C)NC)nc2cc(F)ccc21)C(C)C.CCC(C)C(=O)NC(C(=O)N1CC2CC2C1Cn1c(-c2[nH]c3cc(F)ccc3c2CC2CC(F)CN2C(=O)C(CC(=O)C(C)NC)C(C)C)nc2cc(F)ccc21)C(C)C |
| InChI | InChI=1S/C46H60F3N7O4.C45H57F6N7O4.C45H60F3N7O4.C44H58F3N7O4/c1-9-25(6)44(58)53-41(24(4)5)46(60)56-20-27-14-34(27)39(56)22-55-38-13-11-29(48)17-37(38)52-43(55)42-35(32-12-10-28(47)16-36(32)51-42)18-31-15-30(49)21-54(31)45(59)33(23(2)3)19-40(57)26(7)50-8;1-9-25(6)41(60)55-38(24(4)5)43(62)58-22-45(50,51)19-30(58)20-56-36-13-11-28(47)15-35(36)54-40(56)39-33(31-12-10-27(46)14-34(31)53-39)16-29-18-44(48,49)21-57(29)42(61)32(23(2)3)17-37(59)26(7)52-8;1-9-25(3)42(57)52-40(45(5,6)7)44(59)54-23-30(48)19-32(54)24-55-37-16-14-29(47)21-36(37)51-41(55)39-34(33-15-13-28(46)20-35(33)50-39)22-31-12-11-17-53(31)43(58)27(10-2)18-38(56)26(4)49-8;1-8-25(5)42(56)51-39(24(3)4)44(58)53-22-30(47)18-32(53)23-54-37-15-13-29(46)20-36(37)50-41(54)40-34(33-14-12-28(45)19-35(33)49-40)21-31-11-10-16-52(31)43(57)27(9-2)17-38(55)26(6)48-7/h10-13,16-17,23-27,30-31,33-34,39,41,50-51H,9,14-15,18-22H2,1-8H3,(H,53,58);10-15,23-26,29-30,32,38,52-53H,9,16-22H2,1-8H3,(H,55,60);13-16,20-21,25-27,30-32,40,49-50H,9-12,17-19,22-24H2,1-8H3,(H,52,57);12-15,19-20,24-27,30-32,39,48-49H,8-11,16-18,21-23H2,1-7H3,(H,51,56) |
| InChIKey | GELURTJFSAXCCU-UHFFFAOYSA-N |
| XLogP | 28.14 |
| TPSA | 529.72 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 239 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3332.01 |
| LogP ≤ 5 | 28.14 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'} |
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